2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate

C12H18N2O4S — CID 103423073

IUPAC2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
SMILESCCCNc1sc(C(=O)OCC)c(N)c1C(=O)OC
InChIInChI=1S/C12H18N2O4S/c1-4-6-14-10-7(11(15)17-3)8(13)9(19-10)12(16)18-5-2/h14H,4-6,13H2,1-3H3
InChIKeyVEGUPYJBUGKAEW-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.12
Rot. Bonds6

About 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate

2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate (PubChem CID 103423073) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate.

Molecular Properties

Compound Name2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
PubChem CID103423073
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC Name2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate
SMILESCCCNc1sc(C(=O)OCC)c(N)c1C(=O)OC
InChIInChI=1S/C12H18N2O4S/c1-4-6-14-10-7(11(15)17-3)8(13)9(19-10)12(16)18-5-2/h14H,4-6,13H2,1-3H3
InChIKeyVEGUPYJBUGKAEW-UHFFFAOYSA-N
XLogP2.12
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-amino-5-(cyclopropylcarbamoyl)-2-(propylamino)thiophene-3-carboxylate
CID 103423052
4-O-ethyl 2-O-methyl 3-amino-5-(ethylamino)thiophene-2,4-dicarboxylate
CID 103424477
4-O-ethyl 2-O-methyl 3-amino-5-[2-(dimethylamino)ethylamino]thiophene-2,4-dicarboxylate
CID 103424347
ethyl 3-amino-5-(butylamino)-4-carbamoylthiophene-2-carboxylate
CID 103425254
methyl 5-acetyl-4-amino-2-(pentylamino)thiophene-3-carboxylate
CID 103425363
ethyl 4-amino-2-(2-methoxyethylamino)-5-(methylcarbamoyl)thiophene-3-carboxylate
CID 103423373
4-O-ethyl 2-O-methyl 3-amino-5-(cyclopropylmethylamino)thiophene-2,4-dicarboxylate
CID 103424618
methyl 4-amino-2-(2-methoxyethylamino)-5-propanoylthiophene-3-carboxylate
CID 103423447
4-O-ethyl 2-O-methyl 3-amino-5-(3-methylbut-2-enylamino)thiophene-2,4-dicarboxylate
CID 106199117
methyl 4-amino-2-[2-(dimethylamino)ethylamino]-5-(dimethylcarbamoyl)thiophene-3-carboxylate
CID 103424361
methyl 4-amino-2-(butylamino)-5-(cyclopropylcarbamoyl)thiophene-3-carboxylate
CID 103425212
methyl 4-amino-2-(2,2-difluoroethylamino)-5-(propylcarbamoyl)thiophene-3-carboxylate
CID 103505674

Frequently Asked Questions

What is the IUPAC name of 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate?
The IUPAC name of 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate (CID 103423073) is 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate.
What is the SMILES notation for 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate?
The canonical SMILES for 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate is CCCNc1sc(C(=O)OCC)c(N)c1C(=O)OC.
What is the InChIKey of 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate?
The InChIKey is VEGUPYJBUGKAEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-4-6-14-10-7(11(15)17-3)8(13)9(19-10)12(16)18-5-2/h14H,4-6,13H2,1-3H3.
What are the key properties of 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate?
2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate has a molecular weight of 286.35 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-ethyl 4-O-methyl 3-amino-5-(propylamino)thiophene-2,4-dicarboxylate is sourced from PubChem (CID 103423073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).